ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7725136

Chemical ID:

7725136

Name [?]:

None

SMILES [?]:

CCC(C(=O)OC)Sc1ccc2nnc(n2n1)c3cccnc3

InChi [?]:

InChI=1/C15H15N5O2S/c1-3-11(15(21)22-2)23-13-7-6-12-17-18-14(20(12)19-13)10-5-4-8-16-9-10/h4-9,11H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,7,2,20,19,11,10,21,23,18,3,12,9,15,4,22,13,14,17,16,5,6,8/rA:23cCCCCOOCSCCCCNNCNNCCCCNC/rB:s1;s2;s3;d4;s4;s6;s3;s8;s9;d10;s11;d12;s13;d14;s12s15;d9s16;s15;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅N₅O₂S
All Atoms:	38
Heavy Atoms:	23
Chiral Atoms:	None

ZAP Information [?]

Total:	9.34905
Area:	495.42
Solvation:	-3.03644
Coulombic:	-35.0065

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.69
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value